News

Press release about our JACS paper with the Happe group from the Biology Faculty at RUB about a new oxygen-stable [FeFe]-hydrogenase enzyme.

Simon Holtbrügge gives a talk about his work on protein rotational diffusion at the 2025 Hünfeld Workshop on Computer Simulation and Theory of Macromolecules.

Simon Holtbrügge and Dario De Vecchis present our work on protein dynamics at the Jahrestagung of the German Biophysical Society in Leipzig.

CECAM Flagship Workshop on Machine Learning Potentials: From Interfaces to Solution at RUB in August 2024.

Who we are and what we do

We investigate link between structure, dynamics, and function of biomolecules. To that end, we develop and apply computational methods to study biomolecular systems at the atomic level, mostly using molecular dynamics (MD) simulations.

We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group actively contributes to the cluster of excellence RESOLV.

The Molecular Simulation group at RUB.